Submitted

  1. “Magnetic measures of purity for MnBi2Te4”, M. Chandler Bennett, J. Ahn, A. Pham, G. Wang, P. Ganesh, and J. T. Krogel. Submitted to npj Quantum Materials (2024). https://doi.org/10.48550/arXiv.2204.04268 .
  2. “Quantum Monte Carlo pair orbital wave functions for periodic systems towards the thermodynamical limit: ground states, excitations and spinors”. L. Mitas. Submitted to Physical Review Letters (2023). https://arxiv.org/abs/2309.15262 .
  3. “The Paraquinone + H2 → Hydroquinone Reaction: A Challenge for Diffusion Monte Carlo Calculations”, Nastasia Mauger, Anouar Benali, Kenneth Jordan. Submitted to Journal of Physical Chemistry Letters (2024).
  4. “Surrogate optimization of variational quantum circuits,” Erik J. Gustafson, Juha Tiihonen, Diana Chamaki, Farshud Sorourifar, J. Wayne Mullinax, Andy C. Y. Li, Filip B. Maciejewski, Nicolas PD Sawaya, Jaron T. Krogel, David E. Bernal Neira, Norm M. Tubman. Submitted to PNAS (2024).  https://arxiv.org/abs/2404.02951.
  5. “Towards comprehensive coverage of chemical space: Quantum mechanical properties of 836K constitutional and conformational closed shell neutral isomers consisting of HCNOFSiPSClBr”, Danish Khan, Anouar Benali, Scott Y. H. Kim, Guido Falk von Rudorff, O. Anatole von Lilienfeld. Submitted to Nature Scientific Data (2024). https://arxiv.org/abs/2405.05961
  6. “Towards improved property prediction of two-dimensional (2D) materials using many-body Quantum Monte Carlo methods”, Daniel Wines, Jeonghwan Ahn, Anouar Benali, Paul R. C. Kent, Jaron T. Krogel, Yongkyung Kwon, Lubos Mitas, Fernando A. Reboredo, Brenda Rubenstein, Kayahan Saritas, Hyeondeok Shin, Ivan Stich, and Can Ataca. Submitted to Applied Physics Reviews (2024). https://arxiv.org/abs/2406.02753 .
  7. “Design of Biphenylene-derived Tunable 2D Dirac Materials”, Iuegyun Hong, Hoonkyung Lee, Yongkyung Kwon, Hyeonhu Bae, Jeonghwan Ahn, Hyeondeok Shin. Submitted to FlatChem (2024).
  8. “Stacking polymorphism of PtSe2: Its implication to layer-dependent metal-insulator transitions”, Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee, Hyeondeok Shin, Anouar Benali, Yongkyung Kwon, and Jaron T. Krogel. Submitted to NPJ 2D Materials and Applications (2024).
  9. “Self-Healing Diffusion Monte Carlo Correction of Nodal Errors in Periodic Solids”, Nicole Spanedda, Anouar Benali, Fernando A. Reboredo, and Jaron T. Krogel. Submitted to Journal of Chemical Theory and Computation (2024).
  10. “A combined Quantum Monte Carlo and DFT study of the strain response and magnetic properties of two-dimensional (2D) 1T-VSe2 with charge density wave”. Daniel Wines, Akram Ibrahim, Nishwanth Gudibandla, Tehseen Adel, Frank M. Abel, Sharadh Jois, Kayahan Saritas, Jaron T. Krogel, Li Yin, Tom Berlijn, Aubrey T. Hanbicki, Gregory M. Stephen, Adam L. Friedman, Sergiy Krylyuk, Albert Davydov, Brian Donovan, Michelle E. Jamer, Angela R. Hight Walker, Kamal Choudhary, Francesca Tavazza, Can Ataca. Submitted to ACS Nano (2024). https://arxiv.org/abs/2409.19082
  11. “Correlation Effects on Coupled Electronic and Structural Properties of Doped Rare-Earth Trihydrides”, Adam Denchfield, Hyeondeok Shin, Panchapakesan Ganesh, Russell J. Hemley, and Hyowon Park. Submitted (2024). https://arxiv.org/abs/2410.03142 

Accepted

  1. “Gaussian Processes for Finite Size Extrapolation”, Edgar Josue Landinez Borda and Brenda Rubenstein. Accepted in Faraday Discussions (2024). https://doi.org/10.1039/D4FD00051J .
  2. “Methods and software for electronic structure based simulations of chemistry and materials”, Volker Blum, Ryoji Asahi, Jochen Autschbach, Christoph Bannwarth, H. Bernhard Schlegel, Gustav Bihlmayer, Stefan Blugel, Lori A. Burns, T. Daniel Crawford, William Dawson, Wibe Albert de Jong, Claudia Draxl, Claudia Filippi, Luigi Genovese, Paolo Giannozzi, Niranjan Govind, Sharon Hammes-Schiffer, Jeff R. Hammond, Ben Hourahine, Anubhav Jain, Yosuke Kanai, Paul R. C. Kent, Ask Hjorth Larsen, Susi Lehtola, Xiaosong Li, Roland Lindh, Nancy Makri, Satoshi Maeda, Jonathan Moussa, Takahito Nakajima, Jessica A. Nash, Micael J. T. Oliveir, Pansy D. Patel, Giovanni Pizzi, Geoffrey Pourtois, Benjamin P. Pritchard, Eran Rabani, Markus Reiher, Lucia Reining, Xinguo Ren, Mariana Rossi, Nicola Seriani, Lyudmila V. Slipchenko, Alex J. W. Thom, Edward F. Valeev, Benoit Van Troeye, Lucas Visscher,Vojtech Vlcek, Hans-Joachim Werner, David B. Williams-Young, Theresa L. Windus. Electronic Structure (2024). https://doi.org/10.1088/2516-1075/ad48ec
  3. “Capturing Correlation Effects in Positron Binding to Atoms and Molecules”, Shiv Upadhyay, Anouar Benali, and Kenneth D. Jordan. Accepted in Journal of Chemical Theory and Computation (2024). https://doi.org/10.1021/acs.jctc.4c00727

Publications

 

2024

  1. “Dimensionality dependent electronic structure of the exfoliated van der Waals antiferromagnet NiPS3”, M. F. DiScala, D. Staros, A. de la Torre, A. Lopez, D. Wong, C. Schulz, M. Bartkowiak, B. Rubenstein, K. W. Plumb. Advanced Physics Research 3 2300096 (2024). https://doi.org/10.1002/apxr.202300096 .
  2. “DFT+U and Quantum Monte Carlo study of electronic and optical properties of AgNiO2 and AgNi1−xCoxO2 delafossite”, Hyeondeok Shin, Panchapakesan Ganesh, Paul R. C. Kent, Anouar Benali, Anand Bhattacharya, Ho Nyung Lee, Olle Heinonen, Jaron T. Krogel. Physical Chemistry Chemical Physics 26 6967 (2024) https://doi.org/10.1039/D3CP03477A .
  3. “A new generation of effective core potentials: selected Lanthanides and heavy elements”, Haihan Zhou, Benjamin Kincaid, Guangming Wang, Abdulgani Annaberdiyev, Panchapakesan Ganesh, Lubos Mitas. J. Chem. Phys. 160 084302 (2024). https://doi.org/10.1063/5.0180057 .
  4. “Enhanced twist-averaging technique for magnetic metals: applications using Quantum Monte Carlo”, Abdulgani Annaberdiyev, Panchapakesan Ganesh, Jaron Krogel. Journal of Chemical Theory and Computation 20 2786 (2024). https://doi.org/10.1021/acs.jctc.4c00058 .
  5. “A First-Principles Study of Bilayer 1T'-WT2/CrI3: A Candidate Topological Spin Filter”. D. Staros, B. Rubenstein, and P. Ganesh. NPJ Spintronics 2 4 (2024). https://doi.org/10.1038/s44306-023-00007-y .
  6. “JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods”, Kamal Choudhary, Daniel Wines, Kangming Li, Kevin F. Garrity, Vishu Gupta, Aldo H. Romero, Jaron T. Krogel, Kayahan Saritas, Addis Fuhr, Panchapakesan Ganesh, Paul R. C. Kent, Keqiang Yan, Yuchao Lin, Shuiwang Ji, Ben Blaiszik, Patrick Reiser, Pascal Friederich, Ankit Agrawal, Pratyush Tiwary, Eric Beyerle, Peter Minch, Trevor David Rhone, Ichiro Takeuchi, Robert B. Wexler, Arun Mannodi-Kanakkithodi, Elif Ertekin, Avanish Mishra, Nithin Mathew, Sterling G. Baird, Mitchell Wood, Andrew Dale Rohskopf, Jason Hattrick-Simpers, Shih-Han Wang, Luke E. K. Achenie, Hongliang Xin, Maureen Williams, Adam J. Biacchi, and Francesca Tavazza. npj Computational Materials 10 93 (2024). https://doi.org/ 10.1038/s41524-024-01259-w.
  7. “Exploring interlayer coupling in the twisted bilayer PtTe2”, J. Ahn, S.-H. Kang, M. Yoon and J. T. Krogel. Physical Review Research 6 033177 (2024). https://doi.org/10.1103/PhysRevResearch.6.033177 . Published 16 August 2024.
  8. “Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories”, Gopal Iyer, Noah Whelpley, Juha Tiihonen, Paul Kent, Jaron Krogel, Brenda Rubenstein. Journal of Chemical Theory and Computation 20 7416 (2024). https://doi.org/10.1021/acs.jctc.4c00214 . Published 22 August 2024.
  9. “Software stewardship and advancement of a high-performance computing scientific application: QMCPACK”, William F. Godoy, Steven E. Hahn, Michael M. Walsh, Philip W. Fackler, Jaron T. Krogel, Peter W. Doak, Paul R. C. Kent, Alfredo A. Correa, Ye Luo, Mark Dewing. Future Generation Computer Systems 163 107502 (2025). https://doi.org/10.1016/j.future.2024.107502  Published 11 September 2024.
  10. “Systematic Improvement of DMC Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap predictions”, Hyeondeok Shin, Kevin Gasperich, Tomas Rojas, Anh T. Ngo, Jaron T. Krogel, Anouar Benali. Journal of Chemical Theory and Computation 20 8175 (2024). https://doi.org/10.1021/acs.jctc.4c00335

2023

  1. “Towards DMC accuracy across chemical space with scalable Δ-QML”, B. Huang, O. A. von Lilienfeld, J. T. Krogel, and A. Benali, J. Chemical Theory and Computation 19 1711 (2023). https://doi.org/10.1021/acs.jctc.2c01058 Published 1 March 2023.
  2. “Layer-dependent optically-induced spin polarization in InSe”, J. Nelson, T. K. Stanev, D. Lebedev, T. LaMountain, J. T. Gish, H. Zeng, H. Shin, O. Heinonen, K. Watanabe, T. Taniguchi, M. C. Hersam, and N. P. Stern. Phys. Rev. B 107 115304 (2023). https://doi.org/10.1103/PhysRevB.107.115304 Published 28 March 2023.
  3. “Existence of La-site antisite defects in LaMO3 (M = Mn, Fe, and Co) predicted with many-body diffusion quantum Monte Carlo”, Tom Ichibha, Kayahan Saritas, Jaron T. Krogel, Ye Luo, Paul R. C. Kent, and Fernando A. Reboredo. Scientific Reports 13 6703 (2023). https://doi.org/10.1038/s41598-023-33578-1  Published 25 April 2023.
  4. “Thermodynamic understanding of impurity phase segregation in a PdCrO2/CuCrO2 Heterostructure”, T. Ichibha, S. Yoon, J. M. Ok, M. Yoon, H. N. Lee, and F. A. Reboredo, Advanced Physics Research (2023). https://doi.org/10.1002/apxr.202200080  Published 3 April 2023.
  5. “Emergent magnetism with continuous control in an ultrahigh conductivity layered oxide”, M. Brahlek, A. R. Mazza, A. Annaberdiyev, M. Chilcote, G. Rimal, G. Halász, A. Pham, Y.-Y. Pai, J. T. Krogel, J. Lapano, H. N. Lee, B. J. Lawrie, G. Eres, J. McChesney, T. Prokscha, A. Suter, S. Oh, J. W. Freeland, Y. Cao, J. S. Gardner, Z. Salman, R. G. Moore, P. Ganesh, T. Z. Ward. Nano Letters 23 7279 (2023). https://doi.org/10.1021/acs.nanolett.3c01065 . Published 1 August 2023.
  6. "The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6 using correlated methods", Abdulgani Annaberdiyev, Subhasish Mandal, Lubos Mitas , Jaron Krogel , Panchapakesan Ganesh. npj Quantum Materials 8 50 (2023).  https://doi.org/10.1038/s41535-023-00583-6 . Published 27 September 2023.
  7. “Structural stability of graphene-supported Pt layers: diffusion Monte Carlo and density functional theory calculations”, J. Ahn, I. Hong, G. Lee, H. Shin, A. Benali, J. T. Krogel, and Y. Kwon. J. Phys. Chem. C 127 18630 (2023).  https://doi.org/10.1021/acs.jpcc.3c03160 . Published 6 September 2023.
  8. “Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state”, F.A. Reboredo, P. R. C. Kent, and J. T. Krogel. J. Chem. Phys. 159 114118 (2023). Published 18 September 2023.
  9. “Colossal band gap response of single-layer phosphorene to strain predicted 
    by quantum Monte Carlo”, Y. Huang, A. Faizan, M. Manzoor, J. Brndiar, L. Mitas, J. Fabian, and I. Stich. Phys. Rev. Res. 5 033223 (2023). https://doi.org/10.1103/PhysRevResearch.5.033223 . Published 28 September 2023.
  10. “Stacking Faults and Topological Properties in MnBi2Te4: Reconciling Gapped and Gapless States”, Jeonghwan Ahn, Seoung-Hun Kang, Mina Yoon, Panchapakesan Ganesh, and Jaron T. Krogel. Journal of Physical Chemistry Letters 14 9052 (2023). https://doi.org/10.1021/acs.jpclett.3c01939 

2022

  1. “A combined first principles study of the structural, magnetic, and phonon properties of monolayer CrI3”, Daniel Staros, Guoxiang Hu, Juha Tiihonen, Ravindra Nanguneri, Jaron Krogel, M. Chandler Bennett, Olle Heinonen, Panchapakesan Ganesh, and Brenda Rubenstein. J. Chem. Phys. 156, 014707 (2022). https://doi.org/10.1063/5.0074848 .
  2. “High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method”,  M. Chandler Bennett, Fernando A. Reboredo, Lubos Mitas, and Jaron T. Krogel. Journal of Chemical Theory and Computation 18 828 (2022). https://doi.org/10.1021/acs.jctc.1c00992 .
  3. “Surrogate Hessian Accelerated Structural Optimization for Stochastic Electronic Structure Theories”, Juha Tiihonen, Paul Kent, and Jaron Krogel. J. Chem. Phys 156 054104 (2022). https://doi.org/10.1063/5.0079046 .
  4. “Reversible Hydrogen-Induced Phase Transformations in La0.7Sr0.3MnO3 Thin Films Characterized by In Situ Neutron Reflectometry”, Alessandro R. Mazza, Qiyang Lu, Guoxiang Hu, Haoxiang Li, James F. Browning, Timothy R. Charlton, Matthew Brahlek, Panchapakesan Ganesh, Thomas Zac Ward, Ho Nyung Lee, and Gyula Eres. ACS Appl. Mater. Interfaces 14 10898 (2022). https://doi.org/10.1021/acsami.1c20590 .
  5. “Origin of Metal-Insulator Transitions in Correlated Perovskite Metals”, Chandler Bennett, Guoxiang Hu, Guangming Wang, Olle Heinonen, Paul R. C. Kent, Jaron T. Krogel, and P. Ganesh. Physical Review Research Letters 4 L022005 (2022).   https://doi.org/10.1103/PhysRevResearch.4.L022005
  6. “The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations”, A. Dumi, S. Upadhyay, L. Bernasconi, H. Shin, A. Benali, and K. D. Jordan. J. Chem. Phys. 156 144702 (2022). https://doi.org/10.1063/5.0085982 .  
  7. “Assessing the accuracy of compound formation energies with quantum Monte Carlo”, E. B. Isaacs, H. Shin, A. Annaberdiyev, C. Wolverton, L. Mitas, O. Heinonen. Physical Review B 105 224110 (2022). https://doi.org/10.1103/PhysRevB.105.224110 .
  8. “A new generation of effective core potentials from correlated and spin-orbit calculations: selected heavy elements”, G. Wang, B. Kincaid, H. Zhou, A. Annaberdiyev, M.C. Bennett, J.T. Krogel, and L. Mitas. J. Chem. Phys. 157 054101 (2022). https://doi.org/10.1063/5.0087300 .
  9.  “Electronic structure of α−RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods”, Abdulgani Annaberdiyev, Cody A. Melton, Guangming Wang, and Lubos Mitas. Physical Review B 106 075127 (2022). https://doi.org/10.1103/PhysRevB.106.075127 .
  10. “Quantum Spin Hall Edge States and Interlayer Coupling in Twisted Bilayer WTe2”, Felix Lupke, Dacen Waters, Anh D. Pham, Jiaqiang Yan, David G. Mandrus, Panchapakesan Ganesh, and Benjamin M. Hunt, Nano Letters 22 5674 (2022). https://doi.org/10.1021/acs.nanolett.2c00432 . Published 27 June 2022.
  11. “Hydrogen separation with a graphenylene monolayer: Diffusion Monte Carlo study”, Gwangyoung Lee, Iuegyun Hong, Jeonghwan Ahn, Hyeondeok Shin, Anouar Benali, and Yongkyung Kwon. J. Chem. Phys. 157 144703 (2022).  https://doi.org/10.1063/5.0116092 . Published 11 October 2022.
  12. “Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations”, B. Kincaid, G. Wang, H. Zhou, and L. Mitas.  J. Chem. Phys. 157 174307 (2022). https://doi.org/10.1063/5.0109098 . Published 1 November 2022.
  13. “Phase transition dynamics in a complex oxide heterostructure”, Qingteng Zhang, Guoxiang Hu, Vitalii Starchenko, Gang Wan, Eric M. Dufresne, Yongqi Dong, Huajun Liu, Hua Zhou, Hyoungjeen Jeen, Kayahan Saritas, Jaron T. Krogel, Fernando A. Reboredo, Ho Nyung Lee, Alec R. Sandy, Irene Calvo Almazan, Panchapakesan Ganesh, and Dillon D. Fong. Physical Review Letters 129 235701 (2022). https://doi.org/10.1103/PhysRevLett.129.235701 Published 30 November 2022.

2021

  1. “A Phaseless Auxiliary-Field Quantum Monte Carlo Perspective on the Uniform Electron Gas at Finite Temperatures: Issues, Observations, and Benchmark Study”, J. Lee, M. A. Morales, and F. D. Malone. J. Chem. Phys. 154 064109 (2021). https://doi.org/10.1063/5.0041378.
  2. “Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods”, Hyeondeok Shin, Jaron T. Krogel, Kevin Gasperich, Paul R. C. Kent, Anouar Benali, and Olle Heinonen. Physical Review Materials 5 024002 (2021). https://dx.doi.org/10.1103/PhysRevMaterials.5.024002.
  3. “Spectral Functions from Auxiliary-Field Quantum Monte Carlo without Analytic Continuation: The Extended Koopmans' Theorem Approach”, J. Lee, F. D. Malone, M. A. Morales, and D. Reichman. J. Chem. Theory Comput. 17 3372 (2021). https://doi.org/10.1021/acs.jctc.1c00100.
  4. “Towards quantum Monte Carlo forces on heavier ions: scaling properties”, Juha Tiihonen, Raymond C. Clay, and Jaron T. Krogel. J. Chem. Phys. 154 204111 (2021). https://doi.org/10.1063/5.0052266  https://arxiv.org/abs/2103.12782.
  5. “Cohesion and excitations of diamond structure silicon by quantum Monte Carlo: benchmarks and control of systematic biases”, Abdulgani Annaberdiyev, Guangming Wang, Cody A. Melton, M. Chandler Bennett, and Lubos Mitas. Phys. Rev. B 103 205206 (2021). https://doi.org/10.1103/PhysRevB.103.205206   https://arxiv.org/abs/2102.11998.
  6. “Importance of van der Waals interactions in hydrogen adsorption on a silicon-carbide nanotube revisited with vdW-DFT and quantum Monte Carlo”, G. Prayogo, H, Shin, A. Benali, K. Hongo, and R. Maezono. ACS Omega 6 24630 (2021). https://arxiv.org/abs/2103.15377 https://doi.org/10.1021/acsomega.1c03318 .
  7. “Adsorption of a single Pt atom on graphene: Spin crossing between physisorbed triplet and chemisorbed singlet states”, J. Ahn, I. Hong, G. Lee, H. Shin, A. Benali, and Y. Kwon. PCCP 23 22147 (2021). https://doi.org/10.1039/D1CP02473F
  8. “Metastable metallic phase of a bilayer blue phosphorene induced by interlayer bonding and intralayer charge redistributions”, Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee, Hyeondeok Shin, Anouar Benali, and Yongkyung Kwon. Journal of Physical Chemistry Letters 12 10981 (2021). https://doi.org/10.1021/acs.jpclett.1c03045

2020

  1. “Accurate atomic total energies for correlation consistent effective core potentials”, Abdulgani Annaberdiyev, Cody A. Melton, M. Chandler Bennett, Guangming Wang, and Lubos Mitas. J. Chem. Theory Comput. 16 1482 (2020). https://doi.org/10.1021/acs.jctc.9b00962  
  2. “Observation of an antiferromagnetic quantum critical point in high-purity LaNiO3”, Changjiang Liu, Vincent F. C. Humbert, Terence M. Bretz-Sullivan, Gensheng Wang, Deshun Hong, Friederike Wrobel, Jianjie Zhang, Jason D. Hoffman, John E. Pearson, J. Samuel Jiang, Clarence Chang, Alexey Suslov, Nadya Mason, M. R. Norman & Anand Bhattacharya. Nature Communications 11 1402 (2020). https://doi.org/10.1038/s41467-020-15143-w
  3. “Doping a Bad Metal: Origin of Suppression of Metal-Insulator Transition in Non-Stoichiometric VO2”, P. Ganesh, Frank Lechermann, Ilkka Kylanpaa, Jaron Krogel, Paul R. C. Kent, and Olle Heinonen, Physical Review B 101 1155129 (2020). https://doi.org/10.1103/PhysRevB.101.155129
  4. “QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo”, P. R. C. Kent, Abdulgani Annaberdiyev, Anouar Benali, M. Chandler Bennett, Edgar Josue Landinez Borda, Peter Doak, Kenneth D. Jordan, Jaron T. Krogel, Ilkka Kylanpaa, Joonho Lee, Ye Luo, Fionn D. Malone, Cody A. Melton, Lubos Mitas, Miguel A. Morales, Eric Neuscamman, Fernando A. Reboredo, Brenda Rubenstein, Kayahan Saritas, Shiv Upadhyay, Hongxia Hao, Guangming Wang, Shuai Zhang, and Luning Zhao. Journal of Chemical Physics 152 174105 (2020) Editor’s Pick. https://doi.org/10.1063/5.0004860
  5. “Pulsed-laser epitaxy of metallic delafossite PdCrO2 films”. Jong Mok Ok, Matthew Brahlek, Woo Seok Choi, Matthew F. Chisholm, Soyeun Kim, Changhee Sohn, Elizabeth Skoropata, and Ho Nyung Lee. APL Materials 8 051104 (2020). https://doi.org/10.1063/1.5144743
  6. “Doped NiO: the Mottness of a charge transfer insulator”,  Friederike Wrobel, Hyowon Park, Changhee Sohn, Haw-Wen Hsia, Jian-Min Zuo, Hyeondeok Shin, Ho Nyung Lee, P. Ganesh, Anouar Benali, Paul R. C. Kent, Olle Heinonen, and Anand Bhattacharya. Physical Review B 101 195128 (2020) https://doi.org/10.1103/PhysRevB.101.195128  
  7. “Competition between Huckel’s Rule and Jahn-Teller Distortion in Small Carbon Rings: Quantum Monte Carlo Study”, Iuegyun Hong, Jeonghwan Ahn, Hyeondeok Shin, Hyeonhu Bae, Hoonkyung Lee, Anouar Benali, Yongkyung Kwon. Journal of Physical Chemistry A 124 3636 (2020). https://doi.org/10.1021/acs.jpca.0c02577
  8. “Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex”, Joonho Lee, Fionn D. Malone, and Miguel A. Morales. Journal of Chemical Theory and Computation 16 3019 (2020). https://doi.org/10.1021/acs.jctc.0c00055
  9. “Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units”, Fionn D. Malone, Shuai Zhang, and Miguel A. Morales.  Journal of Chemical Theory and Computation 16 4286 (2020). https://doi.org/10.1021/acs.jctc.0c00262
  10. “Unveiling the Finite Temperature Physics of Hydrogen Chains via Auxiliary Field Quantum Monte Carlo”, Yuan Liu, Tong Shen, Hang Zhang, and Brenda Rubenstein. Journal of Chemical Theory and Computation 16 4298 (2020). https://doi.org/10.1021/acs.jctc.0c00288
  11. “Interfacial stabilization for epitaxial CuCrO2 delafossites”, Jong Mok Ok, Sangmoon Yoon, Andrew R. Lupini, Panchapakesan Ganesh, Matthew F. Chisholm, and Ho Nyung Lee. Scientific Reports 10 11375 (2020).  https://doi.org/10.1038/s41598-020-68275-w
  12. “Many-body electronic structure of LaScO3 by real space quantum Monte Carlo”, Cody A. Melton and Lubos Mitas. Physical Review B 102 045103 (2020). https://doi.org/10.1103/PhysRevB.102.045103  
  13. “Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids”, Fionn D. Malone, Anouar  Benali, Miguel A. Morales, Michel Caffarel, P. R. C. Kent, and Luke Shulenburger.  Physical Review B Rapid Communications 102 161104 (2020). https://doi.org/10.1103/PhysRevB.102.161104 
  14. “The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene”, Joonho Lee, Fionn D. Malone, and David R. Reichman. J. Chem. Phys. 153 126101 (2020). https://doi.org/10.1063/5.0024835
  15. “Strong spin-dephasing in a topological insulator-paramagnet heterostructure”, J. Lapano, A. R. Mazza, H. Li, D. Mukherjee, E. M. Skoropata, J. M. Ok, H. Miao, R. G. Moore, T. Z. Ward, G. Eres, H. N. Lee, M. Brahlek.  APL Materials. 8 091113 (2020). https://doi.org/10.1063/5.0011134 .
  16. “Binding and excitations in SixHy molecular systems using quantum Monte Carlo”, Guangming Wang, Abdulgani Annaberdiyev, and Lubos Mitas. J. Chem. Phys. 153 144303 (2020). http://arxiv.org/abs/2007.11139 https://doi.org/10.1063/5.0022814 .
  17. “Metal-Insulator Transition Tuned by Oxygen Vacancy Migration across VO2/TiO2 interface”, Qiyang Lu, Changhee Sohn, Guoxiang Hu, Xiang Gao, Matthew F. Chisholm, Ilkka Kylänpää, Jaron T. Krogel, Paul R. C. Kent, Olle Heinonen, P. Ganesh and Ho Nyung Lee. Scientific Reports 10 18554 (2020). https://doi.org/10.1038/s41598-020-75695-1 .
  18. “Starting-point-independent quantum Monte Carlo calculations of iron oxide”, Joshua P. Townsend, Raymond C. Clay III, Thomas R. Mattsson, Eric Neuscamman, Luning Zhao, Ken Esler, Ronald E. Cohen and Luke Shulenburger. Phys. Rev. B 102 155151 (2020).  https://doi.org/10.1103/PhysRevB.102.155151 .  
  19. “Energetic Stability of Freestanding and Metal-Supported Borophenes: Quantum Monte Carlo and Density-Functional Theory Calculations”, Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee, Hyeondeok Shin, Anouar Benali, and Yongkyung Kwon. Journal of Physical Chemistry C 124 24420 (2020). https://doi.org/10.1021/acs.jpcc.0c06883
  20. “Taming the fixed node error in diffusion Monte Carlo via range separation”, A. Scemama, E. Giner, A. Benali, and P. Loos. J. Chem. Phys. 153 174107 (2020). https://doi.org/10.1063/5.0026324  
  21. “Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids”, Anouar Benali, Kevin Gasperich, Kenneth D. Jordan, Thomas Applencourt, Ye Luo, Chandler Bennett, Jaron T. Krogel, Luke Shulenburger, Paul R. C. Kent, Pierre-François Loos, Anthony Scemama, and Michel Caffarel. J. Chem. Phys. 153 184111 (2020). https://doi.org/10.1063/5.0021036 
  22. “Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo in Solids with Optimized Gaussian Basis Sets”, Miguel A. Morales and Fionn D. Malone. J. Chem. Phys. 153 194111 (2020). https://doi.org/10.1063/5.0025390 
  23. “Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set”, Anouar Benali, Hyeondeok Shin, and Olle Heinonen. J. Chem. Phys. 153 194113 (2020). https://doi.org/10.1063/5.0026275  
  24. “A hybrid approach to excited-state-specific variational Monte Carlo and doubly excited states”, Leon Otis, Isabel Craig, and Eric Neuscamman. J. Chem. Phys. 153 234105 (2020). https://doi.org/10.1063/5.0024572
  25. “Finite temperature auxiliary field quantum Monte Carlo in the canonical ensemble”, Tong Shen, Yuan Liu, Yang Yu, and Brenda M. Rubenstein. J. Chem. Phys. 153 204108 (2020). https://doi.org/10.1063/5.0026606

2019

  1. “The 2019 materials by design roadmap”, Kirstin Alberi, Marco Buongiorno Nardelli, Andriy Zakutayev, Lubos Mitas, Stefano Curtarolo, Anubhav Jain, Marco Fornari, Nicola Marzari, Ichiro Takeuchi, Martin L Green, Mercouri Kanatzidis, Mike F Toney, Sergiy Butenko, Bryce Meredig, Stephan Lany, Ursula Kattner, Albert Davydov, Eric S Toberer, Vladan Stevanovic, Aron Walsh, Nam-Gyu Park, Alán Aspuru-Guzik, Daniel P Tabor, Jenny Nelson, James Murphy, Anant Setlur, John Gregoire, Hong Li, Ruijuan Xiao, Alfred Ludwig, Lane W Martin, Andrew M Rappe, Su-Huai Wei and John Perkins.  J. Phys. D: Appl. Phys. 52 013001 (2018). https://doi.org/10.1088/1361-6463/aad926  
  2. “Overcoming the memory bottleneck in auxiliary field Quantum Monte Carlo with Interpolative Separable Density Fitting”, Fionn D. Malone, Shuai Zhang, and Miguel A. Morales. J. Chem. Theory Comput. 15 256 (2019). https://doi.org/10.1021/acs.jctc.8b00944
  3. “Compton profile of VO2 across the metal-insulator transition: evidence of a non-Fermi liquid metal”, I. Kylanpaa, Y. Luo, O. Heinonen, P. R. C. Kent, and J. T. Krogel. Phys. Rev. B. 99 075154 (2019). https://doi.org/10.1103/PhysRevB.99.075154
  4. “Counter-thermal flow of holes in high mobility LaNiO3 thin films”, C. Liu, F. Wrobel, J. Hoffman, D. Hong, J. E. Pearson, E. Benckiser, and A. Bhattacharya. Phys Rev B (R) 99 041114 (2019). https://doi.org/10.1103/PhysRevB.99.041114
  5. “Giant Anisotropy of Gilbert Damping in Epitaxial CoFe Films”, Y. Li, F. Zeng, S. S.-L. Zhang, H. Shin, H. Saglam, V. Karakas, O. Ozatay, J. E. Pearson, O. G. Heinonen, Y. Wu, A. Hoffmann, and W. Zhang, Physical Review Letters 112, 117203 (2019). https://doi.org/10.1103/PhysRevLett.122.117203  
  6. “Quantum Package 2.0: An Open-Source Determinant-Driven suite of Programs”, Y. Garniron, T. Applencourt, K. Gasperich, A. Benali, A. Ferte , Y. Pradines, R. Assaraf, P. Reinhardt, J. Toulouse, J. Paquier, P. Barbaresco, N. Renon, G. David, J-P. Malrieu, M. Veril, M. Caffarel, P-F. Loos, E. Giner and A. Scemama, J. Chem. Theory Comput. 15 3591 (2019). https://doi.org/10.1021/acs.jctc.9b00176 
  7. “A variational approach to optical band gaps”, L. Zhao and E. Neuscamman. Phys. Rev. Lett. 123 036402 (2019). https://doi.org/10.1103/PhysRevLett.123.036402   
  8. “Defect energetics of cubic hafnia from quantum Monte Carlo calculations”, Raghuveer Chimata, Hyeondeok Shin, Anouar Benali, and Olle Heinonen. Phys. Rev. M. 3 075005 (2019). https://doi.org/10.1103/PhysRevMaterials.3.075005   
  9. “Influence of Pseudopotentials on Excitations Energies from Selected Configuration Interaction and Diffusion Monte Carlo”, Anthony Scemama, Michel Caffarel, Anouar Benali, Denis Jacquemin, and Pierre-Francois Loos. Results in Chemistry 1 100002 (2019). https://doi.org/10.1016/j.rechem.2019.100002  
  10. “The Deuterium Hugoniot: Pitfalls of Beyond-DFT Thermodynamic Sampling", R. Clay III, M. P. Desjarlais and L. Shulenburger, Physical Review B 100 075103 (2019). https://doi.org/10.1103/PhysRevB.100.075103 
  11. “An Auxiliary-Field Quantum Monte Carlo Perspective on the Ground State of the Dense Uniform Electron Gas: An Investigation with Hartree-Fock Trial Wavefunctions”, Joonho Lee, Fionn D. Malone, and Miguel A. Morales, J. Chem. Phys. 151 064122 (2019). https://doi.org/10.1063/1.5109572
  12. “Adsorption and diffusion of O2 on Single Layer Graphene using Diffusion Monte Carlo”, H. Shin, Y. Luo, A. Benali, and Y. Kwon. Phys. Rev. B 100 075430 (2019). https://doi.org/10.1103/PhysRevB.100.075430   Data https://doi.org/10.18126/s1l5-jnfm   
  13. “A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions”, Guangming Wang, Abdulgani Annaberdiyev, Cody A. Melton, M. Chandler Bennett, Luke Shulenburger, and Lubos Mitas. J. Chem. Phys. 151 144110 (2019). https://doi.org/10.1063/1.5121006
  14. “Local structure of potassium doped nickel oxide: a combined experimental-theoretical study”, Friederike Wrobel, Hyeondeok Shin, George E. Sterbinsky, Haw-Wen Hsiao, Jian-Min Zuo, Panchapakesan Ganesh, Jaron T. Krogel, Anouar Benali,  Paul R.C. Kent,  Olle Heinonen, and Anand Bhattacharya. Physical Review Materials 3 115003 (2019). https://doi.org/10.1103/PhysRevMaterials.3.115003  
  15. “Ti interstitial flows giving rutile TiO2 reoxidation process enhanced in (001) surface”, T. Ichiba, A. Benali, K. Hongo, and R. Maezono. Physical Review Materials 3 125801 (2019). https://doi.org/10.1103/PhysRevMaterials.3.125801  

2018

  1. “QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids” Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet, Anouar Benali, M Chandler Bennett, Mark A Berrill, Nick S Blunt, Edgar Josue Landinez Borda, Michele Casula, David M Ceperley, Simone Chiesa, Bryan K Clark, Raymond C Clay III, Kris T Delaney, Mark Dewing, Kenneth P Esler, Hongxia Hao, Olle Heinonen, Paul R C Kent, Jaron T Krogel, Ilkka Kylanpaa, Ying Wai Li, M Graham Lopez, Ye Luo, Fionn D. Malone, Richard M Martin, Amrita Mathuriya, Jeremy McMinis, Cody A Melton, Lubos Mitas, Miguel A Morales, Eric Neuscamman, William D Parker, Sergio D Pineda Flores, Nichols A Romero, Brenda M Rubenstein, Jacqueline A R Shea, Hyeondeok Shin, Luke Shulenburger, Andreas Tillack, Joshua P Townsend, Norm M. Tubman, Brett Van Der Goetz, Jordan E Vincent, D. ChangMo Yang, Yubo Yang,  Shuai Zhang, Luning Zhao. J. Phys: Cond. Mat. 30 195901 (2018). https://doi.org/10.1088/1361-648X/aab9c3
  2. “Benchmarks and reliable DFT results for Spin Gaps of Small Ligand Fe(II) Complexes,” Suhwan Song, Min-Cheol Kim, Eunji Sim, Anouar Benali, Olle Heinonen, and Kieron Burke. J. Chem. Theory Comput. (Letter) 14 2304 (2018). https://doi.org/10.1021/acs.jctc.7b01196  Data https://doi.org/doi:10.18126/M20923 
  3. “Nanoscale Control of Metal-Insulator Transition in Epitaxial Vanadium Dioxides,” Y. Sharma, J. Balachandran, C. Sohn,  J. T. Krogel, P. Ganesh, L.Collins, Q. Li, N. Balke, S. Kalinin, O. Heinonen, and H. N. Lee. ACS Nano 12, 7159 (2018). https://doi.org/10.1021/acsnano.8b03031 Data https://doi.org/10.18126/M2TD16
  4. "Zirconia and hafnia polymorphs – ground state structural properties from diffusion Monte Carlo," H. Shin, A. Benali, Y. Luo, E. Crabb, A. Lopez-Bezanilla, L. E. Ratcliff, A. M. Jokisaari, O. Heinonen.  Phys. Rev. Materials 2, 075001 (2018).  https://doi.org/10.1103/PhysRevMaterials.2.075001 Data http://dx.doi.org/doi:10.18126/M2D635
  5. “Quantum Monte Carlo Calculations of catalytic energy barriers in a metallorganic framework with transition-metal functionalized nodes”, A. Benali, Y. Luo, H. Shin, D. Pahls, and O. Heinonen. J. Phys. Chem. C, 122, 16683 (2018). https://doi.org/10.1021/acs.jpcc.8b02368  Data http://dx.doi.org/doi:10.18126/M2J06G
  6.  “Phase stability and interlayer interaction of blue phosphorene”, J. Ahn, I. Hong, Y. Kwon, R. C. Clay, L. Shulenburger, H. Shin, and A. Benali. Phys. Rev. B 98, 085429 (2018). https://doi.org/10.1103/PhysRevB.98.085429
  7. “Excitation energies from diffusion Monte Carlo using selected Configuration  Interaction nodes”, A. Scemama, A. Benali, D. Jacquemin, M. Caffarel, and P. Loos. J. Chem. Phys. 149 034108 (2018). https://doi.org/10.1063/1.5041327
  8. "Diffusion Monte Carlo: A Pathway Towards An Accurate Theoretical Description Mn Oxides," Kayahan Saritas, Vinit Sharma, Jaron T. Krogel, P. R. C. Kent, and Fernando A. Reboredo. Phys. Rev. Materials 2 085801 (2018). https://doi.org/10.1103/PhysRevMaterials.2.085801
  9. “An efficient hybrid orbital representation for quantum Monte Carlo calculations”, Y. Luo, K. P. Esler, P. R. C. Kent, and L. Shulenburger. J. Chem. Phys. 149 084107 (2018). https://doi.org/10.1063/1.5037094
  10.  “New generation of effective core potentials from correlated calculations: 2nd row elements”, M. Chandler Bennett, Cody A. Melton, Abdulgani Annaberdiyev, Guangming Wang, Luke Shulenburger, and Lubos Mitas. J. Chem. Phys. 149 104108 (2018). https://doi.org/10.1063/1.5038135  
  11. “New generation of effective core potentials from correlated calculations: 3d transition metal series” Abdulgani Annaberdiyev, Guangming Wang, Cody A. Melton, M. Chandler Bennett, Luke Shulenburger, and Lubos Mitas. J. Chem. Phys. 149 134108 (2018). https://doi.org/10.1063/1.5040472 
  12. “Towards a Predictive Theory of Correlated Materials”, Paul R. C. Kent and Gabriel Kotliar. Science 361 348 (2018). https://doi.org/10.1126/science.aat5975
  13. “Auxiliary-Field quantum Monte Carlo calculations of the structural properties of solid nickel oxide”, S. Zhang, F. D. Malone, and M. A. Morales. J. Chem. Phys. 149 164102 (2018). https://doi.org/10.1063/1.5040900 Data https://doi.org/10.18126/M2WS88
  14. “Gaussian process based optimization of molecular geometries using statistically sampled energy surfaces from Quantum Monte Carlo”, R. Archibald, J. T. Krogel and Paul R. C. Kent. J. Chem. Phys. 149 164116 (2018). https://doi.org/10.1063/1.5040584

2017

  1. “A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte Carlo” Luning Zhao and Eric Neuscamman. J. Chem. Theory Comput. 13 2604 (2017). http://dx.doi.org/10.1021/acs.jctc.7b00119  Data  https://doi.org/10.18126/M2S59H
  2. "Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo" T. McDaniel, E. F. D'Azevedo, Y. W. Li, K. Wong, and P. R. C. Kent. J. Chem. Phys.  147 174017 (2017). https://doi.org/10.1063/1.4998616 . JCP highlight:  http://doi.org/10.1063/1.5011732  . Data https://doi.org/10.18126/M24328  
  3. "Size consistent excited states via algorithmic transformations between variational principles," Jacqueline A. R. Shea and Eric Neuscamman.  J. Chem. Theory Comput. 13 6078 (2017) http://doi.org/10.1021/acs.jctc.7b00923  Data https://doi.org/10.18126/M2J63D   
  4.  “A New Generation of Effective Core Potentials for Correlated Calculations,” M. Chandler Bennett, Cody A. Melton, Abdulgani Annaberdiyev, Guangming Wang, Luke Shulenburger, and Lubos Mitas. J. Chem. Phys. 147 224106 (2017). https://doi.org/10.1063/1.4995643. Data https://doi.org/10.18126/M2DK97  
  5. "Accuracy of ab initio electron correlation and electron densities in vanadium dioxide," Ilkka Kylanpaa , Janakiraman Balachandran, Panchapakesan Ganesh , Olle Heinonen, Paul R. C. Kent, and Jaron T. Krogel. Phys. Rev. Materials 1 065408 (2017). https://doi.org/10.1103/PhysRevMaterials.1.065408   Data https://doi.org/10.18126/M2NS7Q  
  6. “Development of QMCPACK for Exascale Scientific Computing,” A. Benali et al. Book Chapter in “Exascale Scientific Applications: Scalability and Performance Portability”, Editors T. P. Straatsma, K. B. Antypas, T. J. Williams. CRC Press (2017). ISBN 1-138-19754-8.
  7. “The Nature of Interlayer Binding and Stacking of sp-sp2 Hybridized Carbon Layers: A Quantum Monte Carlo Study,” H. Shin, J. Kim, H. Lee, O. Heinonen, A. Benali, and Y. Kwon. J. Chem. Theory Comput. 13 5639 (2017). https://doi.org/10.1021/acs.jctc.7b00747 Data https://doi.org/10.18126/M2NK9D
  8. “Electronic Properties of doped and defective NiO: A quantum Monte Carlo study”, H. Shin, Y. Luo, P. Ganesh, J. Balachandran, J. T. Krogel, P. R. C. Kent, A. Benali, and O. Heinonen.  Physical Review Materials 1 073603 (2017). https://doi.org/10.1103/PhysRevMaterials.1.073603 Data https://doi.org/10.18126/M2HW64  

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